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A multivariate approach to QSAR
Umeå University, Faculty of Science and Technology, Department of Chemistry. (Research Group for Chemometrics)
1986 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Quantitative structure-activity relationships (OSAR) constitute empirical analogy models connecting chemical structure and biological activity. The analogy approach to QSAR assume that the factors important in the biological system also are contained in chemical model systems.

The development of a QSAR can be divided into subproblems:

1. to quantify chemical structure in terms of latent variables expressing analogy,

2. to design test series of compounds,

3. to measure biological activity and

4. to construct a mathematical model connecting chemical structure and biological activity.

In this thesis it is proposed that many possibly relevant descriptors should be considered simultaneously in order to efficiently capture the unknown factors inherent in the descriptors. The importance of multivariately and multipositionally varied test series is discussed. Multivariate projection methods such as PCA and PLS are shown to be appropriate far QSAR and to closely correspond to the analogy assumption.

The multivariate analogy approach is applied to a beta- adrenergic agents, b haloalkanes, c halogenated ethyl methyl ethers and d four different families of peptides.

Place, publisher, year, edition, pages
Umeå: Universitet , 1986. , 50 p.
Keyword [en]
QSAR, beta-adrenergic agents, haloalkanes, halogenated anesthetics, peptides, fractional factorial design, multivariate data analysis, principal components (PC), partial least squares (PLS)
National Category
Organic Chemistry
URN: urn:nbn:se:umu:diva-100713ISBN: 91-7174-236-0OAI: diva2:793437
Public defence
1986-05-23, Kemiska Institutionen, hörsal C, Lu 0, Umeå universitet, Umeå, 10:00

Diss. (sammanfattning) Umeå : Umeå universitet, 1986, härtill 8 uppsatser

Available from: 2015-03-25 Created: 2015-03-06 Last updated: 2015-04-09Bibliographically approved

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Hellberg, Sven
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